NCID-ZINC05440235

MMsINC code: MMs02463204

• Type: Ionized
• Formula: C₃₄H₃₆NO₁₁+
• SMILES: O1C(C)C(O)C([NH2+]Cc2ccccc2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C34H35NO11/c1-16-29(38)20(35-14-17-7-4-3-5-8-17)11-24(45-16)46-22-13-34(43,23(37)15-36)12-19-26(22)33(42)28-27(31(19)40)30(39)18-9-6-10-21(44-2)25(18)32(28)41/h3-10,16,20,22,24,29,35-36,38,40,42-43H,11-15H2,1-2H3/p+1/t16-,20-,22+,24+,29+,34+/m1/s1

Potential Energy
Epot(MMFF94)=126.423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 634.658 g/mol
• logS: -5.64869
• SlogP: 1.16807
• Reactive groups: 1

Topological Properties

• Globularity: 0.0970144
• Sterimol/B1: 2.7681
• Sterimol/B2: 3.41926
• Sterimol/B3: 6.35101
• Sterimol/B4: 12.5029
• Sterimol/L: 19.8348

Surface and Volume Properties

• Accessible surface: 914.604
• Positive charged surface: 619.664
• Negative charged surface: 294.94
• Volume: 572.375
• Hydrophobic surface: 638.117
• Hydrophilic surface: 276.487

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0